[QE-users] assistance with reproducing XAS calculation

[Ishiyama,Takahisa_石山 貴久]

Dear QE users and developers,

I am currently performing XAS calculations of C-K edge and attempting to reproduce the results shown in Figure 4 of the paper Nature Communications(2024)15:1898<file:///C:/Users/Y056502/AppData/Local/Temp/MicrosoftEdgeDownloads/6f0f4fe2-a6f3-4cc9-bfc6-d3172563b686/s41467-024-46138-6.pdf>.
However, I am encountering difficulties in reproducing the results for DGEBA cured with PACM.

The results I obtained are included below, and I have also attached the input and potential files for reference.
The potential files not included due to their large size.
[cid:image001.png at 01DB3511.50E06140]

I noticed a discrepancy between the bulk(black line) in fig. 4 and DGEBA+PACM(yellow line) on the right.
In the paper, the 2nd peak in the bulk spectrum overlaps with PACM(blue line) and 1st peak is sharper,
but in my results, this overlap does not occur, and the yellow line(bulk) is shifted negatively.

I would greatly appreciate any advice or guidance on this matter.

Thank you very much for your time and assistance.

Best Regards,
Takahisa Ishiyama
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20241112/082fe801/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: image001.png
Type: image/png
Size: 36251 bytes
Desc: image001.png
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20241112/082fe801/attachment.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ref.zip
Type: application/x-zip-compressed
Size: 15289 bytes
Desc: ref.zip
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20241112/082fe801/attachment.bin>